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CAS 149587-72-4 3-tert-ButoxycarbonylaMino-thiophene-2-carboxylicacidMethylester molecular structure lightbox
CAS RN: 149587-72-4

3-tert-ButoxycarbonylaMino-thiophene-2-carboxylicacidMethylester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251125 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-059563
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 149587-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

149587-72-4 / methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate

Standard CAS: 149587-72-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149587-72-4
Multi CAS
No
Molecular Formula
C11H15NO4S
Molecular Weight
257.310000
Exact Mass
257.072179
SMILES
CC(C)(C)OC(=O)NC1=C(SC=C1)C(=O)OC
InChI
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(14)12-7-5-6-17-8(7)9(13)15-4/h5-6H,1-4H3,(H,12,14)
InChIKey
JEMOHNKXRFEUDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.52
TPSA
64.63

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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